Electronic and magnetic structures and bonding properties of Ce2CrN3 and U2CrN3 from first principles
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Université Libanaise | |
| dc.contributor.author | KFOURY, Charbel N. | |
| dc.date.issued | 2016-06-13 | |
| dc.identifier.issn | 2352-2143 | |
| dc.description.abstractEn | The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternary compounds calculated based on band magnetism within DFT exhibit different behaviors of the nf elements (n = 4, 5 resp.). Charge analysis allows to formally express the two compounds as A2Cr 5+ N3 5- thus classifying them as covalent nitrides, i.e. far from formal exchange of +- 9 electrons. From establishing the energy-volume equations of state, the two compounds are found with hardness magnitudes: B0(A=Ce) =192 GPa and B0(A=U) = 243 GPa, within range of oxides due to covalent metal-nitrogen bonding shown as based on overlap matrix analysis. The uranium compound is harder due to a smaller volume and less compressible U versus Ce metals. Ce2CrN3 exhibits large magnetization on Cr (1.94BM) and a very small moment develops on cerium (0.14 BM) pointing out to an intermediate valence state while in U2CrN3, M(Cr) = 0.49 BM and M(U) = 0.97BM. These results are stressed by broad band-like density of states (DOS) behavior for A=U and localized DOS for A=Ce. Both compounds are found ferromagnetic in the ground state | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Cerium | |
| dc.subject.en | Uranium | |
| dc.subject.en | Nitrides | |
| dc.subject.en | nf magnetism | |
| dc.subject.en | DFT | |
| dc.subject.en | Chemical bond | |
| dc.subject.en | Spin polarization | |
| dc.title.en | Electronic and magnetic structures and bonding properties of Ce2CrN3 and U2CrN3 from first principles | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.cocom.2016.08.002 | |
| dc.subject.hal | Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci] | |
| dc.identifier.arxiv | 1606.04066 | |
| bordeaux.journal | Computational Condensed Matter | |
| bordeaux.page | 13-18 | |
| bordeaux.volume | 9 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01415920 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01415920v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Computational%20Condensed%20Matter&rft.date=2016-06-13&rft.volume=9&rft.spage=13-18&rft.epage=13-18&rft.eissn=2352-2143&rft.issn=2352-2143&rft.au=MATAR,%20Samir%20F.&KFOURY,%20Charbel%20N.&rft.genre=article |
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